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- Double-bond stereo
1,5-Dimethyl-4-[(E)-(2-nitrobenzylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/c3ccccc3[N+](=O)[O-]
InChI=1S/C18H16N4O3/c1-13-17(19-12-14-8-6-7-11-16(14)22(24)25)18(23)21(20(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b19-12+
UYEAZBSMOCQYIQ-XDHOZWIPSA-N
CSID:601859, http://www.chemspider.com/Chemical-Structure.601859.html (accessed 18:41, May 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.84 (Adapted Stein & Brown method) Melting Pt (deg C): 214.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-010 (Modified Grain method) Subcooled liquid VP: 2.07E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 20.89 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 531.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.174E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -10.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4105 Biowin2 (Non-Linear Model) : 0.0775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3083 (weeks-months) Biowin4 (Primary Survey Model) : 3.2590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4111 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1447 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.76E-006 Pa (2.07E-008 mm Hg) Log Koa (Koawin est ): 13.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 3.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.1955 E-12 cm3/molecule-sec Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.251 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.445E+004 Log Koc: 4.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.251 (BCF = 17.84) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 5.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+009 hours (7.687E+007 days) Half-Life from Model Lake : 2.013E+010 hours (8.386E+008 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000294 6.29 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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